Dimethyl sebacate
PubChem CID: 7829
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| Compound Synonyms | DIMETHYL SEBACATE, Dimethyl decanedioate, 106-79-6, Sebacic acid dimethyl ester, Decanedioic acid, dimethyl ester, Methyl sebacate, Sebacic acid, dimethyl ester, Dimethyl octane-1,8-dicarboxylate, Dimethyldecanedioate, dimethyl decane-1,10-dioate, Decanedioic acid, 1,10-dimethyl ester, NSC 9415, EINECS 203-431-4, Decanedioic Acid Dimethyl Ester, DTXSID1026740, AI3-00662, UNII-G87745M355, NSC-9415, MFCD00008472, DTXCID206740, G87745M355, EC 203-431-4, dimethylsebacate, DIMETHYL sebacic acid, Dimethyl sebacate, 99%, 1,8-Octanedicarboxylic acid, bis-methyl ester, Dimethyl sebacate, >=95%, SCHEMBL35275, Dimethyl octane1,8dicarboxylate, 1,10-Dimethyl decanedioic acid, CHEMBL3186083, NSC9415, CHEBI:194205, Tox21_200178, BBL009825, STK018255, 1,10-decanedioic acid dimethyl ester, decanedioic acid 1,10-dimethyl ester, Dimethyl sebacate, analytical standard, AKOS005378294, Decanedioic acid, 1,10dimethyl ester, CS-W014182, HY-W013466, NCGC00248552-01, NCGC00257732-01, CAS-106-79-6, NS00011508, S0027, E75805, Q27278920, 203-431-4 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl decanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C12H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALOUNLDAKADEEB-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.736 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.504 |
| Compound Name | Dimethyl sebacate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4318847999999997 |
| Inchi | InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 |
| Smiles | COC(=O)CCCCCCCCC(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all